Structure‐Dependent Strain Effects

Density functional theory calculations of atomic and molecular adsorption on (111) and (100) metal surfaces reveal marked surface and structure dependent effects of strain. Adsorption in three‐fold hollow sites is found to be destabilized by compressive strain whereas the reversed trend is commonly...

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Detalles Bibliográficos
Autores principales: Dietze, Elisabeth M., Grönbeck, Henrik
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2020
Materias:
Communications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7702043/
https://www.ncbi.nlm.nih.gov/pubmed/32965758
http://dx.doi.org/10.1002/cphc.202000694
Descripción
Sumario:Density functional theory calculations of atomic and molecular adsorption on (111) and (100) metal surfaces reveal marked surface and structure dependent effects of strain. Adsorption in three‐fold hollow sites is found to be destabilized by compressive strain whereas the reversed trend is commonly valid for adsorption in four‐fold sites. The effects, which are qualitatively explained using a simple two‐orbital model, provide insights on how to modify chemical properties by strain design.

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